5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide

C15H25NO4S — CID 78967386

IUPAC5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
SMILESCOCC(O)CNS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C15H25NO4S/c1-11-6-7-12(15(2,3)4)8-14(11)21(18,19)16-9-13(17)10-20-5/h6-8,13,16-17H,9-10H2,1-5H3
InChIKeySASURHLKRYWDIF-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.58
Rot. Bonds6

About 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide

5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide (PubChem CID 78967386) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
PubChem CID78967386
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Name5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
SMILESCOCC(O)CNS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C15H25NO4S/c1-11-6-7-12(15(2,3)4)8-14(11)21(18,19)16-9-13(17)10-20-5/h6-8,13,16-17H,9-10H2,1-5H3
InChIKeySASURHLKRYWDIF-UHFFFAOYSA-N
XLogP1.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide (CID 78967386) is 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide is COCC(O)CNS(=O)(=O)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide?
The InChIKey is SASURHLKRYWDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-11-6-7-12(15(2,3)4)8-14(11)21(18,19)16-9-13(17)10-20-5/h6-8,13,16-17H,9-10H2,1-5H3.
What are the key properties of 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide?
5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 78967386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).